Information card for entry 2018001

Structure parameters

• Chemical name: benzylammonium benzoate‒benzoic acid (1/1)
• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: c1(ccccc1)C(=O)[O-].c1(ccccc1)C(=O)O.c1(ccccc1)C[NH3+]
• Title of publication: Six two- and three-component ammonium carboxylate salt structures with a ladder-type hydrogen-bonding motif, three incorporating neutral carboxylic acid molecules
• Authors of publication: Lemmerer, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o92 - o99
• a: 12.3249 ± 0.0011 Å
• b: 6.0804 ± 0.0006 Å
• c: 24.7669 ± 0.0017 Å
• α: 90°
• β: 95.526 ± 0.005°
• γ: 90°
• Cell volume: 1847.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes